Computer Skills

DFT codes VASP, SIESTA and SIESTA-GREEN (Advanced user), and ABINIT and Quantum Espresso (Medium user). Experience with Spin-Orbit Coupling, van der Waals interactions, low dimensional systems (surfaces, interfaces, edges), heterostructures, and surface Green function matching (SGFM). 

Second-principles code SCALE-UP (Advanced user). I have also contributed to the development of the lattice model generator and the molecular dynamics branch of SCALE-UP.

Fortran & python programming, bash shell scripting  (Advanced user).

Phonopy and Phono3py post-processing codes (Advanced user). Experience with first and second principles phonon calculations.

ShengBTE, which solves the Boltzmann transport equation iteratively (Advanced user). Calculates thermal properties from first (and second) principles.

Wannier90 and Wannier Tools (Advanced user) for computing maximally localised wannier functions from first principles calculations and toplogical invariants, respectively. I have also modified Wannier Tools to compute the Nernst conductivity tensor.

Fully relativistic Screened Korringa-Kohn-Rostocker (SKKR) Green function method code developed by L. Szunyogh et al. (Advanced user).

Atom/crystal visualization software -VESTA, XCrysden, Molekel, VMD- (Advanced user).

Gnuplot, green_plot (Advanced user).

LaTeX (Advanced user).

Git (Medium user).

Wolfram Mathematica and Matlab (Medium user).

HTML (Medium user).

Experience with UNIX systems (Linux and Mac), large and small computer clusters, queuing systems (SLURM, SGE and PBS) and compiling VASP, SIESTA, ABINIT, Quantum Espresso, Phonopy,  ShengBTE and others.

Video tools for scientific communication (see for instance these Supplementary Videos, or this award-winning poster prepared for the Twitter poster session at QUOROM 2)

Adobe Photoshop and GIMP (Advanced user). Adobe Lightroom (Medium user).

Microsoft Office -Word, Excel, Powerpoint- and OpenOffice (Advanced user).

3D animation tool Blender (Basic User).